In [1]:
import pandas as pd
import numpy as np
In [2]:
import tensorflow as tf
In [3]:
import torch
import torch.nn as nn
import pickle
import os
import random
from time import time
from sklearn.manifold import TSNE
import matplotlib.pyplot as plt
In [4]:
!! unzip data.zip
Out[4]:
['Archive: data.zip', ' creating: data/', ' inflating: data/nice_embed_tsne.csv ', ' inflating: data/acid_properties.csv ', ' inflating: data/family_classification_sequences.tab ', ' inflating: data/family_classification_metadata.tab ']
In [5]:
seq_df = pd.read_table('data/family_classification_sequences.tab')
seq_df.head()
Out[5]:
| Sequences | |
|---|---|
| 0 | MAFSAEDVLKEYDRRRRMEALLLSLYYPNDRKLLDYKEWSPPRVQV... |
| 1 | MSIIGATRLQNDKSDTYSAGPCYAGGCSAFTPRGTCGKDWDLGEQT... |
| 2 | MQNPLPEVMSPEHDKRTTTPMSKEANKFIRELDKKPGDLAVVSDFV... |
| 3 | MDSLNEVCYEQIKGTFYKGLFGDFPLIVDKKTGCFNATKLCVLGGK... |
| 4 | MEAKNITIDNTTYNFFKFYNINQPLTNLKYLNSERLCFSNAVMGKI... |
In [10]:
def make_codones(sseq):
crop = len(sseq) % 3
cropped_seq = sseq[:-crop] if crop > 0 else sseq
return [cropped_seq[i:i+3] for i in range(0, len(cropped_seq), 3)]
def seq_to3(seq):
splittings = [make_codones(seq[i:]) for i in range(3)]
return splittings
def create_all_codones(df):
codones = []
for i in range(df.shape[0]):
row = df.iloc[i, :][0]
codones.extend(seq_to3(row))
return codones
In [11]:
def read_or_create(read_path, producer):
if os.path.isfile(read_path):
print('reading', read_path)
with open(read_path, 'rb') as fp:
return pickle.load(fp)
result = producer()
print('saving', read_path)
with open(read_path, 'wb') as fp:
pickle.dump(result, fp)
return result
In [12]:
all_codones = read_or_create(read_path='data/all_codones.pickle',
producer= lambda: create_all_codones(seq_df))
reading data/all_codones.pickle
In [13]:
def generate_sample(index_words_list, context_window_size):
""" Form training pairs according to the skip-gram model. """
for index_words in index_words_list:
for index, center in enumerate(index_words):
context = random.randint(1, context_window_size)
# get a random target before the center word
for target in index_words[max(0, index - context): index]:
yield center, target
# get a random target after the center wrod
for target in index_words[index + 1: index + context + 1]:
yield center, target
def get_batch(iterator, batch_size):
""" Group a numerical stream into batches and yield them as Numpy arrays. """
while True:
center_batch = np.zeros(batch_size, dtype=np.int32)
target_batch = np.zeros(batch_size, dtype=np.int32)
for index in range(batch_size):
center_batch[index], target_batch[index] = next(iterator)
yield center_batch, target_batch
def flatten(x):
return [item for sublist in x for item in sublist]
def cod_to_dict(cod, dictionary):
return [dictionary[key] for key in cod]
def make_dictionary(all_codones):
flat_codones = flatten(all_codones)
unique_codones = set(flat_codones)
dictionary = {cod: i for i, cod in enumerate(unique_codones)}
return dictionary
def process_data(all_codones, dictionary, batch_size, skip_window):
cod_dicts = [cod_to_dict(cod, dictionary) for cod in all_codones]
single_gen = generate_sample(cod_dicts, context_window_size=skip_window)
batch_gen = get_batch(single_gen, batch_size=batch_size)
return batch_gen
def encode_one_hot(indices, vocab_size, long=False):
res = np.zeros((vocab_size, indices.shape[0]))
for i, ind in enumerate(indices):
res[ind][i] = 1.0
return torch.LongTensor(res)if long else torch.Tensor(res)
In [14]:
dictionary = make_dictionary(all_codones)
In [117]:
BATCH_SIZE = 128
SKIP_WINDOW = 12 # the context window
batch_gen = process_data(all_codones, dictionary, BATCH_SIZE, SKIP_WINDOW)
In [118]:
######################
In [242]:
class SkipGram(nn.Module):
def __init__(self, vocab_size, embed_size, batch_size, num_sampled, learning_rate):
super(SkipGram, self).__init__()
self.vocab_size = vocab_size
self.embed_size = embed_size
self.batch_size = batch_size
self.num_sampled = num_sampled
self.lr = learning_rate
self.embed_matrix = nn.Embedding(self.vocab_size, self.embed_size, sparse=True)
self.embed_matrix.weight = nn.Parameter(torch.FloatTensor(self.vocab_size, self.embed_size).uniform_(-1, 1))
self.not_embed_matrix = nn.Embedding(self.vocab_size, self.embed_size, sparse=True)
self.not_embed_matrix.weight = nn.Parameter(torch.FloatTensor(self.vocab_size, self.embed_size).uniform_(-1, 1))
self.optimizer = torch.optim.SparseAdam(self.parameters(), lr=learning_rate)
# self.optimizer = torch.optim.SGD(self.parameters(), lr=learning_rate)
def forward(self, x):
centers = x[0]
targets = x[1]
noise = torch.autograd.Variable(torch.Tensor(self.batch_size, self.num_sampled)\
.uniform_(0, self.vocab_size - 1).long())
centers_emb = self.embed_matrix(centers)
targets_ebm2 = self.not_embed_matrix(targets)
noise_emb = self.not_embed_matrix(noise)
main_loss = (centers_emb * targets_ebm2).sum(1).squeeze().sigmoid().log()
noise_loss = torch.bmm(noise_emb, centers_emb.unsqueeze(2)).neg().sigmoid().log().sum(1).squeeze()
loss = main_loss + noise_loss
return -loss.sum() / self.batch_size
In [256]:
VOCAB_SIZE = 9424
EMBED_SIZE = 100 # dimension of the word embedding vectors
NUM_SAMPLED = 2 # Number of negative examples to sample.
LEARNING_RATE = 2 * 1e-5
# LEARNING_RATE = 0.2
EPOCHS = 10
NUM_TRAIN_STEPS = int(sample_len / BATCH_SIZE * EPOCHS)
SKIP_STEP = 100
SAVE_STEP = 3000
model = SkipGram(VOCAB_SIZE, EMBED_SIZE, BATCH_SIZE, NUM_SAMPLED, LEARNING_RATE)
In [257]:
# model.load_state_dict(state_dict=torch.load("./nce_best_loss_0.9.pth.tar")["model"])
model.load_state_dict(state_dict=states)
In [212]:
######################
In [213]:
def make_dir(path):
""" Create a directory if there isn't one already. """
try:
os.mkdir(path)
except OSError:
pass
import shutil
def save_checkpoint(state, is_best, filename='checkpoint_nce.pth.tar'):
torch.save(state, filename)
if is_best:
shutil.copyfile(filename, 'model_nce_best.pth.tar')
In [252]:
def train_model(model, batch_gen, num_train_steps, learning_rate, skip_step):
total_loss = 0.0
initial_step = 0
best_loss = np.Inf
for index in range(initial_step, initial_step + num_train_steps):
centers, targets = next(batch_gen)
centers = torch.LongTensor(centers)
targets = torch.LongTensor(targets)
model.optimizer.zero_grad()
loss = model.forward((centers, targets))
loss.backward()
model.optimizer.step()
total_loss += loss.item()
if (index + 1) % skip_step == 0:
average_loss = total_loss / skip_step
print('Average loss at step {}: {:5.1f}'.format(index, average_loss))
is_best = average_loss < best_loss
if is_best:
best_loss = average_loss
if (index + 1) % SAVE_STEP == 0:
save_checkpoint({
'batch': index + 1,
'model': model.state_dict(),
'batch_loss': average_loss,
'best_loss': best_loss,
'optimizer' : model.optimizer.state_dict(),
}, is_best)
total_loss = 0.0
final_embed_matrix = model.embed_matrix.weight
return final_embed_matrix
In [ ]:
final_embed_matrix = train_model(model, batch_gen, NUM_TRAIN_STEPS, LEARNING_RATE, SKIP_STEP)
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In [4]:
saved = torch.load("./checkpoint_nce.pth.tar")
In [5]:
saved["batch_loss"]
Out[5]:
1.6459444308280944
In [6]:
final_embed_matrix = saved["model"]["embed_matrix.weight"]
In [7]:
tsne = TSNE(n_components=2, random_state=23)
XX = tsne.fit_transform(final_embed_matrix.detach())
In [15]:
tsne_df = pd.DataFrame(XX, columns=['x0', 'x1'])
unique_codones = sorted(dictionary, key=dictionary.get)
tsne_df['codone'] = list(unique_codones)
tsne_df.head()
Out[15]:
| x0 | x1 | codone | |
|---|---|---|---|
| 0 | 5.041409 | 18.158710 | TYN |
| 1 | 26.973711 | 23.608444 | VDH |
| 2 | -42.263088 | 3.587888 | NXS |
| 3 | 2.751399 | -39.655048 | WAF |
| 4 | -29.252960 | 20.074591 | RQR |
In [16]:
def plot_tsne_df(df):
plt.figure(figsize=(15, 10))
plt.title('unlabeled encoding', fontsize=20)
plt.scatter(df.x0, df.x1, s=10)
plt.show()
In [17]:
plot_tsne_df(tsne_df)
In [18]:
filename = 'data/acid_properties.csv'
props = pd.read_csv(filename)
In [19]:
######################
In [20]:
def acid_dict(some_c, props):
prop_by_letter = [props[props.acid == let].iloc[:, 1:] for let in some_c]
df_concat = pd.concat(prop_by_letter)
res = df_concat.mean()
dres = dict(res)
dres['acid'] = some_c
return dres
In [21]:
save_path = 'data/all_acid_dicts.pickle'
producer = lambda: [acid_dict(some_c, props) for some_c in tsne_df.codone]
all_acid_dicts = read_or_create(save_path, producer)
reading data/all_acid_dicts.pickle
In [22]:
all_acid_df = pd.DataFrame(all_acid_dicts)
all_acid_df.head()
Out[22]:
| acid | hydrophobicity | mass | number_of_atoms | volume | |
|---|---|---|---|---|---|
| 0 | DGG | -1.433333 | 76.396667 | 12.000000 | 77.100000 |
| 1 | WEC | -0.633333 | 139.488933 | 20.000000 | 158.233333 |
| 2 | QIC | 1.166667 | 114.809900 | 18.666667 | 139.666667 |
| 3 | HIE | -0.733333 | 126.470300 | 20.333333 | 152.766667 |
| 4 | HIP | -0.100000 | 115.804033 | 19.666667 | 144.200000 |
In [23]:
final_df = all_acid_df.join(tsne_df.set_index('codone'), on='acid')
final_df.head()
Out[23]:
| acid | hydrophobicity | mass | number_of_atoms | volume | x0 | x1 | |
|---|---|---|---|---|---|---|---|
| 0 | DGG | -1.433333 | 76.396667 | 12.000000 | 77.100000 | 1.145444 | 19.600924 |
| 1 | WEC | -0.633333 | 139.488933 | 20.000000 | 158.233333 | 34.693008 | 13.960428 |
| 2 | QIC | 1.166667 | 114.809900 | 18.666667 | 139.666667 | -8.405204 | -13.001018 |
| 3 | HIE | -0.733333 | 126.470300 | 20.333333 | 152.766667 | 5.201958 | -11.678155 |
| 4 | HIP | -0.100000 | 115.804033 | 19.666667 | 144.200000 | 0.633364 | -5.237406 |
In [24]:
def plot_embedding_properties(final_df):
plt.figure(figsize=(25, 20))
for i, p in enumerate(['hydrophobicity', 'mass', 'number_of_atoms', 'volume']):
plt.subplot(2,2,i+1)
plt.title(p, fontsize=25)
plt.scatter(final_df.x0, final_df.x1, c=final_df[p], s=10)
plt.show()
In [25]:
plot_embedding_properties(final_df)
In [28]:
######################
In [29]:
filename = 'data/nice_embed_tsne.csv'
gensim_tsne_df = pd.read_csv(filename, index_col=0)
gensim_tsne_df.columns = ['x0', 'x1', 'codone']
In [30]:
plot_tsne_df(gensim_tsne_df)
In [31]:
final_df_nice = all_acid_df.join(gensim_tsne_df.set_index('codone'), on='acid')
In [32]:
plot_embedding_properties(final_df_nice)
Homework¶
- Implement in Pytorch and fine-tune this SkipGramModel to archive better embedding for amino acids codones.
- Visualize your space in the similar style as on the bottom example.
- Visualize 3D T-SNE in TensorboardX
Article with the original research can be found here http://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0141287&type=printable
Bonus task(no credit): visualize your embedding space in similar manner as minst example: https://www.tensorflow.org/versions/r0.12/how_tos/embedding_viz/
In [ ]:
soft deadline: 14.10.2018 at 23.59
hard deadline: 17.01.2018 at 23.59